| SpectraBase Spectrum ID |
BmVaM3eDer7 |
| Name |
Isophthalic acid, 4-chloro-3-methylphenyl ethyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
318.065886659 u |
| Formula |
C17H15ClO4 |
| InChI |
InChI=1S/C17H15ClO4/c1-3-21-16(19)12-5-4-6-13(10-12)17(20)22-14-7-8-15(18)11(2)9-14/h4-10H,3H2,1-2H3 |
| InChIKey |
MSFVYZVUSJGPEG-UHFFFAOYSA-N |
| Molecular Weight |
318.756 g/mol |
| SMILES |
C1=CC(=CC(=C1)C(OC=1C=CC(=C(C)C1)Cl)=O)C(OCC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.837503 |
